Vibrational Frequencies calculated at mPW1PW91/6-31+G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3596 |
3423 |
1.02 |
|
|
|
| 2 |
A' |
3148 |
2996 |
32.98 |
|
|
|
| 3 |
A' |
3092 |
2943 |
50.64 |
|
|
|
| 4 |
A' |
2971 |
2828 |
165.66 |
|
|
|
| 5 |
A' |
1526 |
1452 |
3.86 |
|
|
|
| 6 |
A' |
1505 |
1432 |
13.98 |
|
|
|
| 7 |
A' |
1476 |
1405 |
1.94 |
|
|
|
| 8 |
A' |
1274 |
1213 |
0.09 |
|
|
|
| 9 |
A' |
1191 |
1134 |
7.82 |
|
|
|
| 10 |
A' |
965 |
919 |
7.37 |
|
|
|
| 11 |
A' |
775 |
737 |
132.03 |
|
|
|
| 12 |
A' |
385 |
366 |
7.07 |
|
|
|
| 13 |
A' |
269 |
256 |
3.17 |
|
|
|
| 14 |
A" |
3148 |
2996 |
23.18 |
|
|
|
| 15 |
A" |
3094 |
2945 |
23.14 |
|
|
|
| 16 |
A" |
2967 |
2824 |
60.62 |
|
|
|
| 17 |
A" |
1526 |
1453 |
18.63 |
|
|
|
| 18 |
A" |
1496 |
1424 |
2.81 |
|
|
|
| 19 |
A" |
1483 |
1411 |
8.19 |
|
|
|
| 20 |
A" |
1448 |
1378 |
0.16 |
|
|
|
| 21 |
A" |
1208 |
1150 |
31.07 |
|
|
|
| 22 |
A" |
1110 |
1057 |
0.43 |
|
|
|
| 23 |
A" |
1042 |
991 |
9.25 |
|
|
|
| 24 |
A" |
237 |
225 |
0.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20466.0 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 19479.6 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.360 |
|
|
|
| 2 |
H |
0.295 |
|
|
|
| 3 |
C |
-0.421 |
|
|
|
| 4 |
C |
-0.421 |
|
|
|
| 5 |
H |
0.135 |
|
|
|
| 6 |
H |
0.135 |
|
|
|
| 7 |
H |
0.160 |
|
|
|
| 8 |
H |
0.160 |
|
|
|
| 9 |
H |
0.159 |
|
|
|
| 10 |
H |
0.159 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.005 |
-0.407 |
0.000 |
1.085 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-21.063 |
-2.383 |
0.000 |
| y |
-2.383 |
-21.581 |
0.000 |
| z |
0.000 |
0.000 |
-19.714 |
|
| Traceless |
| | x | y | z |
| x |
-0.415 |
-2.383 |
0.000 |
| y |
-2.383 |
-1.193 |
0.000 |
| z |
0.000 |
0.000 |
1.608 |
|
| Polar |
| 3z2-r2 | 3.216 |
| x2-y2 | 0.518 |
| xy | -2.383 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
0.000 |
0.000 |
0.000 |
| y |
0.000 |
0.000 |
0.000 |
| z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
| <r2> |
57.189 |
| (<r2>)1/2 |
7.562 |